X-ray diffraction and molecular dynamics simulation studies of molten uranium chloride

Okamoto, Yoshihiro; Madden, Paul A.; Minato, Kazuo

doi:10.1016/j.jnucmat.2005.04.026

Cited by 50 publications

(27 citation statements)

References 17 publications

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“…It seems better to compare a PIM with an independent RIM which has been optimized, so far as possible, to reproduce the structure. In simulations of UCl 3 , [118] for example, such a comparison showed order of magnitude increases in the diffusivities of both ions with the PIM reproducing the measured conductivity and viscosity very well. From the mechanistic point of view, these results are well understood in terms of the screening of the chargecharge interactions by the induced dipoles.…”

Section: Polarization Effects On the Dynamicsmentioning

confidence: 67%

Polarization effects in ionic solids and melts

2011

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Ionic solids and melts are compounds in which the interactions are dominated by electrostatic effects. However, the polarization of the ions also plays an important role in many respects as has been clarified in recent years thanks to the development of realistic polarizable interaction potentials. After detailing these models, we illustrate the importance of polarization effects on a series of examples concerning the structural properties, such as the stabilization of particular crystal structures or the formation of highly-coordinated multivalent ions in the melts, as well as the dynamic properties such as the diffusion of ionic species. The effects on the structure of molten salts interfaces (with vacuum and electrified metal) is also described. Although most of the results described here concern inorganic compounds (molten fluorides and chlorides, ionic oxides...), the particular case of the room-temperature ionic liquids, a special class of molten salts in which at least one species is organic, will also be briefly discussed to indicate how the ideas gained from the study of "simple" molten salts are being transferred to these more complex systems.

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Section: Polarization Effects On the Dynamicsmentioning

confidence: 67%

Polarization effects in ionic solids and melts

2011

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“…12). 208,209 The g UCl (r), g ClCl (r) and g UU (r) present similar features with those of g LaCl (r), g ClCl (r) and g LaLa (r): g ClCl (r) penetrates in g UCl (r) while the first peak maximum of g UU (r) lies at longer distance compared with g ClCl (r) due to the repulsion of the 3+ charges. Lanthanum appears to be a suitable analogous of uranium for studies on structural and physico-chemical properties.…”

Section: Iii32 Actinide Metal and Zirconium Halidesmentioning

confidence: 74%

Studies of the local structures of molten metal halides

Rollet

Salanne

2011

Annu. Rep. Prog. Chem., Sect. C: Phys. Chem.

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This review covers the local structure of molten metal halide, where a somewhat wide definition of ''local structure'' is employed, i.e. from the first shell of interacting neighbours up to correlations arising at the nanometer length scale. These particular liquids are indeed strongly organized at unusually long distances due to the predominance of coulombic interactions. Many of them are also characterized by the formation of intermediate range ordering. It is therefore impossible to describe the local structure of these liquids omitting this longer-ranged correlation. Finally, a deeper attention is given to the systems on which recent progresses have been made in the last decade, as for instance molten fluorides and rare earth halides.

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“…In the present study, the simulation was performed using the BornMayer-Huggins (BMH) interatomic potentials which has been generally used in the research of structure of glasses or slags during past years and has been proved successfully compared to the experiment results using XRD, NMR, Raman spectroscopy, etc. 16,17,[19][20][21] The BMH interatomic potentials are composed of coulombic interaction, repulsion interaction and vander Waals force, with the algebraic expression as follows, Where, f0 is the unit constant ( = 6.9511*10 -11 N), ai and aj the parameters which reflect the repulsive radius, and the bi, bj are the softness parameters. The last two terms which represent the dipole-dipole and dipole-quadruple interactions could be omitted due to the minuteness values compared with the first and the second terms.…”

Section: Simulation Methodsmentioning

confidence: 99%

Effect of TiO2 Content on the Structure of CaO–SiO2–TiO2 System by Molecular Dynamics Simulation

Zhang

Bai

et al. 2013

ISIJ Int.

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The change of structure in the ternary system CaO-SiO2-TiO2 with TiO2 varying from 0 to 25% mole fraction at a fixed basicity of 0.8 was investigated by means of molecular dynamics simulation. The present simulation demonstrates that most Si is coordinated with 4 O within a tetrahedron while the majority of Ti with 6 O in an octahedron. With the addition of TiO2, the coordination number for Si (CNSi-O) changes from 4.12 to 4.03, while the CNTi-O varies from 5.83 to 5.52. The fraction of bridging oxygen (Si-O-Si) decreases resulting in the depolymerization of silicate structure and the Si-O-Ca is gradually replaced by Si-O-Ti with increasing TiO2 fraction. Two [TiO6] octahedrons are connected by two ways with the angles of Ti-O-Ti equaling to 100° and 140°, and the fraction of them are almost the same for sample with 10 mol-% TiO2 addition. The variation of network connectivity Q n of Si also agrees with the above conclusion. Thus, TiO2 is regarded as basic oxide which acts as modifier in this ternary system in terms of its structure within this system.

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X-ray diffraction and molecular dynamics simulation studies of molten uranium chloride

Cited by 50 publications

References 17 publications

Polarization effects in ionic solids and melts

Polarization effects in ionic solids and melts

Studies of the local structures of molten metal halides

Effect of TiO2 Content on the Structure of CaO–SiO2–TiO2 System by Molecular Dynamics Simulation

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